CID 3000655

Phenyl 800/18

Structural Information

Molecular Formula

C₄H₇N₃S₃

SMILES

C1C(=NNC(=S)N)CSS1

InChI

InChI=1S/C4H7N3S3/c5-4(8)7-6-3-1-9-10-2-3/h1-2H2,(H3,5,7,8)

InChIKey

VXRHDGKBDCVXBW-UHFFFAOYSA-N

Compound name

(dithiolan-4-ylideneamino)thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 0
Patents: 192.98021 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.98749	136.5
[M+Na]+	215.96943	142.6
[M-H]-	191.97293	139.2
[M+NH4]+	211.01403	156.8
[M+K]+	231.94337	137.3
[M+H-H2O]+	175.97747	130.0
[M+HCOO]-	237.97841	145.3
[M+CH3COO]-	251.99406	186.0
[M+Na-2H]-	213.95488	136.3
[M]+	192.97966	131.5
[M]-	192.98076	131.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.